NPASS drugs

Drug Information

Drug ID:	NPD2646
Drug Name:	SDZ-WAG-994
Molecular Formula:	C17H25N5O4
Canonical SMILES:	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2NC1CCCCC1)CO
Standard InCHI:	"InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1"
Standard InCHIKey:	JAKAFSGZUXCHLF-LSCFUAHRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2646

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	125678
0.1-0.2	85060
0.2-0.3	653
0.3-0.4	271
0.4-0.5	71
0.5-0.6	4
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6769	NPC309832
Remote Similarity	0.6438	NPC195140
Remote Similarity	0.5616	NPC211025
Remote Similarity	0.5135	NPC561547
Remote Similarity	0.5132	NPC316865
Remote Similarity	0.5063	NPC525371

Drug Structure

NPD2646 OpenBabel08211702172D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.0409 3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9941 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 0.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 11 7 1 6 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 1 0 0 0 14 17 1 0 0 0 0 14 25 1 1 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 22 1 6 0 0 0 17 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015536
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.19
ALogP	-3.0315
MLogP	2.34
XLogP	0.499
HDA	9
HBD	3
Rotatable Bonds	8
TPSA	114.55
RO5 Violation	0